1-(4-hydroxy-1,1-dimethylpiperidin-1-ium-4-yl)ethanone

C9H18NO2+ — CID 166474322

IUPAC1-(4-hydroxy-1,1-dimethylpiperidin-1-ium-4-yl)ethanone
SMILESCC(=O)C1(O)CC[N+](C)(C)CC1
InChIInChI=1S/C9H18NO2/c1-8(11)9(12)4-6-10(2,3)7-5-9/h12H,4-7H2,1-3H3/q+1
InChIKeyUAOYQXFBSCFEIG-UHFFFAOYSA-N
MW172.25 g/mol
LogP0.18
Rot. Bonds1

About 1-(4-hydroxy-1,1-dimethylpiperidin-1-ium-4-yl)ethanone

1-(4-hydroxy-1,1-dimethylpiperidin-1-ium-4-yl)ethanone (PubChem CID 166474322) has the molecular formula C9H18NO2+ and a molecular weight of 172.25 g/mol. Its IUPAC name is 1-(4-hydroxy-1,1-dimethylpiperidin-1-ium-4-yl)ethanone.

Molecular Properties

Compound Name1-(4-hydroxy-1,1-dimethylpiperidin-1-ium-4-yl)ethanone
PubChem CID166474322
Molecular FormulaC9H18NO2+
Molecular Weight172.25 g/mol
Exact Mass172.13
IUPAC Name1-(4-hydroxy-1,1-dimethylpiperidin-1-ium-4-yl)ethanone
SMILESCC(=O)C1(O)CC[N+](C)(C)CC1
InChIInChI=1S/C9H18NO2/c1-8(11)9(12)4-6-10(2,3)7-5-9/h12H,4-7H2,1-3H3/q+1
InChIKeyUAOYQXFBSCFEIG-UHFFFAOYSA-N
XLogP0.18
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.25
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-1,1-dimethylpiperidin-1-ium-4-yl)ethanone?
The IUPAC name of 1-(4-hydroxy-1,1-dimethylpiperidin-1-ium-4-yl)ethanone (CID 166474322) is 1-(4-hydroxy-1,1-dimethylpiperidin-1-ium-4-yl)ethanone.
What is the SMILES notation for 1-(4-hydroxy-1,1-dimethylpiperidin-1-ium-4-yl)ethanone?
The canonical SMILES for 1-(4-hydroxy-1,1-dimethylpiperidin-1-ium-4-yl)ethanone is CC(=O)C1(O)CC[N+](C)(C)CC1.
What is the InChIKey of 1-(4-hydroxy-1,1-dimethylpiperidin-1-ium-4-yl)ethanone?
The InChIKey is UAOYQXFBSCFEIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18NO2/c1-8(11)9(12)4-6-10(2,3)7-5-9/h12H,4-7H2,1-3H3/q+1.
What are the key properties of 1-(4-hydroxy-1,1-dimethylpiperidin-1-ium-4-yl)ethanone?
1-(4-hydroxy-1,1-dimethylpiperidin-1-ium-4-yl)ethanone has a molecular weight of 172.25 g/mol, XLogP of 0.18, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-1,1-dimethylpiperidin-1-ium-4-yl)ethanone is sourced from PubChem (CID 166474322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).